4-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine

• ChemBase ID: 468368
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C22H31N5O/c1-14(2)10-19-12-20(26-22(23)25-19)21(28)27-9-5-6-18(13-27)24-17-8-7-15(3)16(4)11-17/h7-8,11-12,14,18,24H,5-6,9-10,13H2,1-4H3,(H2,23,25,26)
• InChIKey: SVFPMIFOOHEMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine
• Synonyms: 4-({3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}carbonyl)-6-isobutyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.144058
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7636938
• LogD (pH = 7.4): 3.9115865
• Log P: 3.9138384
• Molar Refractivity: 115.8129 cm^3
• Polarizability: 42.548138 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.85
• LOG S: -5.6
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4